In this work, twelve phenolic compounds were isolated and identified from Inonotus Obliquus using preparative high-performance liquid chromatography. The effect of the phenolic compounds on catalase was analyzed by ammonium molybdate colour development. The results showed that protocatechuic aldehyde, phelligridin E, and phelligridin I showed the ability to enhance catalase activity, especially Phelligridin E. treatments with phelligridin Eat final concentrations of 0.5, 1.0, 2.0, 3.0, 4.0, and 5.0 µmol/L increased catalase activity by 41.90%, 44.68%, 52.66%, 58.10%, 62.78%, and 68.10%, respectively. The mechanism of catalase activation by phelligridin E was analyzed by molecular docking and molecular dynamics simulations. The results of analysis showed that Phelligridin E formed strong hydrophobic forces with ASN369, HTS372, and TLE373 of catalase, and formed hydrogen bonds with ASP25, ASN369, HIS372, PR0391, and CYS393 of catalase. The application of gmx_MMPBSA for free energy decomposition showed that GLU67, ILE373, and PR0391 of catalase contributed more to the...

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